Molecular Dynamics Study on Deformation Mechanism of Grain Boundaries in Magnesium Crystal: Based on Coincidence Site Lattice Theory

Table 1

Geometrical conditions of GB models (As GB model, the most energetically stable one is chosen.)

(a)

Tilt (rotation) axis
Lattice constants [nm]	0.3202, 0.5228

(b)

Model	Misorientation angle [deg.]	-value	Cell size in	The number of atoms
A	11.7	97	10.30, 3.33, 25.19	36816
B	23.1	25	10.46, 3.33, 22.35	33240
C	30.5	58	9.95, 3.33, 19.42	27360
D	44.4	14	11.07, 3.33, 20.21	31680
E	63.0	11	12.01, 3.33, 20.79	35424
F	78.5	10	10.75, 3.33, 20.05	30888
G	88.8	49	11.21, 3.33, 21.88	35040
H	91.2	49	10.98, 3.33, 22.37	34848
I	101.5	10	10.12, 3.33, 21.41	30840
J	117.0	11	11.04, 3.33, 23.75	37584
K	122.9	35	10.71, 3.33, 21.84	33168
L	135.6	14	11.86, 3.33, 22.03	37128
M	146.0	35	10.94, 3.33, 21.28	33120